2-{[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]amino}pyridine-3-carbonitrile

• ChemBase ID: 320035
• Molecular Formular: C14H16N6
• Molecular Mass: 268.31704
• Monoisotopic Mass: 268.14364454
• SMILES: n1(cnnc1)[C@@H]1CC[C@@H](Nc2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C14H16N6/c15-8-11-2-1-7-16-14(11)19-12-3-5-13(6-4-12)20-9-17-18-10-20/h1-2,7,9-10,12-13H,3-6H2,(H,16,19)/t12-,13-
• InChIKey: ACDQIKJVUHTJJK-JOCQHMNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]amino}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]amino}pyridine-3-carbonitrile
• Synonyms: 2-{[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]amino}nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.91874
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7264496
• LogD (pH = 7.4): 0.7280145
• Log P: 0.7280345
• Molar Refractivity: 78.6781 cm^3
• Polarizability: 28.182577 Å^3
• Polar Surface Area: 79.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -2.51
• Polar Surface Area: 79.42 Å^2
• Rotatable Bonds: 3